(rac)-6-methyl-3,4-dihydro-2H-chromen-4-ol

ID: ALA204019

Cas Number: 18385-73-4

PubChem CID: 12328973

Max Phase: Preclinical

Molecular Formula: C10H12O2

Molecular Weight: 164.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(O)CCO2

Standard InChI:  InChI=1S/C10H12O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6,9,11H,4-5H2,1H3

Standard InChI Key:  IOWHBWAURDUJKJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.8320  -17.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332  -18.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139  -18.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157  -17.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043  -17.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050  -18.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897  -18.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733  -18.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725  -17.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882  -17.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886  -16.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463  -17.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA204019

   2H-1-Benzopyran-4-ol, 3,4-dihydro-6-methyl-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 164.20

Molecular Weight (Monoisotopic): 164.0837

AlogP: 1.81

#Rotatable Bonds: ┄

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: 0.40

References

1. Bichlmaier I, Siiskonen A, Finel M, Yli-Kauhaluoma J..  (2006)  Stereochemical sensitivity of the human UDP-glucuronosyltransferases 2B7 and 2B17.,  49  (5): [PMID:16509597] [10.1021/jm051142c]

Source

Source(1):

• Scientific Literature